2-[2-[(dimethylamino)methyl]anilino]butanoic acid

C13H20N2O2 — CID 115353025

IUPAC2-[2-[(dimethylamino)methyl]anilino]butanoic acid
SMILESCCC(Nc1ccccc1CN(C)C)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-4-11(13(16)17)14-12-8-6-5-7-10(12)9-15(2)3/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)
InChIKeyYHOUWZZRMJRYEZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.02
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]anilino]butanoic acid

2-[2-[(dimethylamino)methyl]anilino]butanoic acid (PubChem CID 115353025) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]anilino]butanoic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]anilino]butanoic acid
PubChem CID115353025
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-[(dimethylamino)methyl]anilino]butanoic acid
SMILESCCC(Nc1ccccc1CN(C)C)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-4-11(13(16)17)14-12-8-6-5-7-10(12)9-15(2)3/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)
InChIKeyYHOUWZZRMJRYEZ-UHFFFAOYSA-N
XLogP2.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
2-[2-(methoxymethyl)anilino]pentanoic acid
CID 83041000
2-[3-[(dimethylamino)methyl]anilino]butanoic acid
CID 113292403
N-[2-[(dimethylamino)methyl]phenyl]acetamide;ethane
CID 142252989
2-[(dimethylamino)methyl]-N-pentan-2-ylaniline
CID 43750163
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
2-[(dimethylamino)methyl]-N-[1-(furan-2-yl)propyl]aniline
CID 62631645
N-[1-(4-bromophenyl)propyl]-2-[(dimethylamino)methyl]aniline
CID 43750075
2-amino-N-[2-[(dimethylamino)methyl]phenyl]pentanamide
CID 43695727
2-(2,6-dibromoanilino)butanoic acid
CID 107597732
2-amino-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 43695681
N-methyl-N-[[2-(2-methylpentan-3-ylamino)phenyl]methyl]acetamide
CID 43782865

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]anilino]butanoic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]anilino]butanoic acid (CID 115353025) is 2-[2-[(dimethylamino)methyl]anilino]butanoic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]anilino]butanoic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]anilino]butanoic acid is CCC(Nc1ccccc1CN(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]anilino]butanoic acid?
The InChIKey is YHOUWZZRMJRYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-11(13(16)17)14-12-8-6-5-7-10(12)9-15(2)3/h5-8,11,14H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-[(dimethylamino)methyl]anilino]butanoic acid?
2-[2-[(dimethylamino)methyl]anilino]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]anilino]butanoic acid is sourced from PubChem (CID 115353025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).